2-(2,2-dimethylpropanoyl)-N-(5-methyl-1,2-oxazol-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 499865
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S(=O)(=O)(Nc1noc(c1)C)c1cc2CN(C(=O)C(C)(C)C)CCc2cc1
• Canonical SMILES: Cc1onc(c1)NS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)C(C)(C)C
• InChI: InChI=1S/C18H23N3O4S/c1-12-9-16(19-25-12)20-26(23,24)15-6-5-13-7-8-21(11-14(13)10-15)17(22)18(2,3)4/h5-6,9-10H,7-8,11H2,1-4H3,(H,19,20)
• InChIKey: HXBUIENLPRUQFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethylpropanoyl)-N-(5-methyl-1,2-oxazol-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-(2,2-dimethylpropanoyl)-N-(5-methyl-1,2-oxazol-3-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-(2,2-dimethylpropanoyl)-N-(5-methylisoxazol-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 5.825906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4820008
• LogD (pH = 7.4): 1.7640632
• Log P: 2.6271913
• 摩尔折射率: 99.6213 cm^3
• 极化性: 38.194946 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.12
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 3